Receptor
PDB id Resolution Class Description Source Keywords
4L70 2 Å EC: 2.4.2.30 HUMAN ARTD3 (PARP3) - CATALYTIC DOMAIN IN COMPLEX WITH INHIB ME0352 HOMO SAPIENS DIPHTHERIA TOXIN LIKE ADP-RIBOSE TRANSFERASE TRANSFERASE ARIBOSYLATION TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: CHEMICAL PROBES TO STUDY ADP-RIBOSYLATION: SYNTHESI BIOCHEMICAL EVALUATION OF INHIBITORS OF THE HUMAN ADP-RIBOSYLTRANSFERASE ARTD3/PARP3. J.MED.CHEM. V. 56 9556 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1V9 A:601;
Valid;
none;
submit data
335.4 C20 H21 N3 O2 CC[C@...
DMS A:603;
A:602;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4GV4 1.8 Å EC: 2.4.2.30 HUMAN ARTD3 (PARP3) - CATALYTIC DOMAIN IN COMPLEX WITH INHIB ME0328 HOMO SAPIENS NAD ADP-RIBOSE PARP3 ARTD3 ARTD TRANSFERASE DOMAIN ADP-RIBOSYLATION TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX TRANSFERASE ADP-RIBOSYLATION
Ref.: PARP INHIBITOR WITH SELECTIVITY TOWARD ADP-RIBOSYLTRANSFERASE ARTD3/PARP3 ACS CHEM.BIOL. V. 8 1698 2013
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 3C4H Kd = 2 uM DRL C8 H10 N2 O S CC1=NC2=C(....
2 4L7P - M95 C20 H19 N3 O3 c1ccc(cc1)....
3 4L7L - 1VA C20 H21 N3 O3 c1ccc(cc1)....
4 4L7N - 1VB C19 H20 N4 O4 S C[C@@H](c1....
5 4L7R - M00 C15 H19 N3 O3 CC[C@@H](C....
6 4L6Z - 1DC C18 H18 N4 O2 C[C@@H](c1....
7 3FHB Kd > 2 uM GAB C7 H7 N O2 c1cc(cc(c1....
8 4L70 - 1V9 C20 H21 N3 O2 CC[C@@H](c....
9 4GV4 ic50 = 0.89 uM MEJ C19 H19 N3 O2 C[C@@H](c1....
10 4GV0 ic50 = 1.3 uM 8ME C18 H18 N4 O2 C[C@@H](c1....
11 4L7O - 1VD C22 H21 N5 O2 C[C@@H](c1....
12 4GV2 - 5ME C18 H18 N4 O2 C[C@H](c1c....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 3C4H Kd = 2 uM DRL C8 H10 N2 O S CC1=NC2=C(....
2 4L7P - M95 C20 H19 N3 O3 c1ccc(cc1)....
3 4L7L - 1VA C20 H21 N3 O3 c1ccc(cc1)....
4 4L7N - 1VB C19 H20 N4 O4 S C[C@@H](c1....
5 4L7R - M00 C15 H19 N3 O3 CC[C@@H](C....
6 4L6Z - 1DC C18 H18 N4 O2 C[C@@H](c1....
7 3FHB Kd > 2 uM GAB C7 H7 N O2 c1cc(cc(c1....
8 4L70 - 1V9 C20 H21 N3 O2 CC[C@@H](c....
9 4GV4 ic50 = 0.89 uM MEJ C19 H19 N3 O2 C[C@@H](c1....
10 4GV0 ic50 = 1.3 uM 8ME C18 H18 N4 O2 C[C@@H](c1....
11 4L7O - 1VD C22 H21 N5 O2 C[C@@H](c1....
12 4GV2 - 5ME C18 H18 N4 O2 C[C@H](c1c....
50% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4TVJ ic50 = 251 nM 09L C24 H23 F N4 O3 c1ccc2c(c1....
2 4ZZY Kd = 1.389 uM D7N C20 H24 F3 N3 O2 c1c(cc(c2c....
3 4PJV - 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
4 3KCZ - 3AB C7 H8 N2 O c1cc(cc(c1....
5 3KJD Kd = 2.9 nM 78P C13 H16 N4 O C[C@@]1(CC....
6 4ZZX Kd = 0.125 uM FSU C13 H16 N2 O3 COCCCN1Cc2....
7 4R6E ic50 = 132 nM 3JD C19 H20 N4 O c1cc2cn(nc....
8 4ZZZ Kd = 0.087 uM FSU C13 H16 N2 O3 COCCCN1Cc2....
9 3GJW Ki = 0.005 uM GJW C16 H17 N3 O c1cc2n(c1)....
10 4L6S Kd = 0.003 uM 1WQ C21 H21 Cl N2 O2 C[C@H]1C(=....
11 4HHY ic50 = 0.0019 uM 15R C33 H30 F N5 O4 c1ccc2c(c1....
12 4UND - 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
13 3L3L Ki = 33 nM L3L C14 H17 N3 O2 c1cc2c(c(c....
14 4PJT ic50 = 0.57 nM 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
15 3L3M Ki = 0.006 uM A92 C19 H19 F N4 O c1cc(c2c(c....
16 3C4H Kd = 2 uM DRL C8 H10 N2 O S CC1=NC2=C(....
17 4L7P - M95 C20 H19 N3 O3 c1ccc(cc1)....
18 4L7L - 1VA C20 H21 N3 O3 c1ccc(cc1)....
19 4L7N - 1VB C19 H20 N4 O4 S C[C@@H](c1....
20 4L7R - M00 C15 H19 N3 O3 CC[C@@H](C....
21 4L6Z - 1DC C18 H18 N4 O2 C[C@@H](c1....
22 3FHB Kd > 2 uM GAB C7 H7 N O2 c1cc(cc(c1....
23 4L70 - 1V9 C20 H21 N3 O2 CC[C@@H](c....
24 4GV4 ic50 = 0.89 uM MEJ C19 H19 N3 O2 C[C@@H](c1....
25 4GV0 ic50 = 1.3 uM 8ME C18 H18 N4 O2 C[C@@H](c1....
26 4L7O - 1VD C22 H21 N5 O2 C[C@@H](c1....
27 4GV2 - 5ME C18 H18 N4 O2 C[C@H](c1c....
28 2PAX ic50 = 0.18 uM 4AN C12 H8 N2 O2 c1cc2c(ccc....
29 3PAX ic50 = 10 uM 3MB C8 H9 N O2 COc1cccc(c....
30 1EFY Ki = 6 nM BZC C15 H13 N3 O2 COc1cccc(c....
31 1PAX - DHQ C10 H11 N O Cc1cccc2c1....
32 1A26 - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1V9; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 1V9 1 1
2 MEJ 0.706667 0.934783
3 M00 0.689189 0.814815
4 1DC 0.632911 0.914894
5 1VA 0.609756 0.811321
6 5ME 0.592593 0.895833
7 8ME 0.592593 0.895833
8 1VB 0.588235 0.623188
9 1VD 0.550562 0.754386
10 2C8 0.478723 0.736842
11 1DY 0.435644 0.796296
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4GV4; Ligand: MEJ; Similar sites found: 39
This union binding pocket(no: 1) in the query (biounit: 4gv4.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Q8H TF4 0.009537 0.41741 1.68067
2 5E70 RCD 0.01062 0.41707 1.96078
3 2VDF OCT 0.004002 0.41059 1.97628
4 4RW3 PLM 0.02992 0.41665 2.31788
5 1RYD GLC 0.02119 0.40594 2.52101
6 1NW4 IMH 0.006988 0.422 2.53623
7 4Z9D NAD 0.003399 0.40353 2.85714
8 1VHW ADN 0.01522 0.40116 3.16206
9 4YJK URA 0.01784 0.41185 3.57143
10 4FXQ G9L 0.001177 0.4688 3.64146
11 1OJZ NAD 0.0002576 0.4642 3.77358
12 4WGF HX2 0.02185 0.40216 3.90244
13 1R6N 434 0.02183 0.40704 3.92157
14 4MRP GSH 0.03923 0.40284 3.92157
15 2A9K NAD 0.0001124 0.48694 4.03587
16 3LGS ADE 0.01734 0.41031 4.11985
17 1GZF NAD 0.0002002 0.47365 4.2654
18 1GZF ADP 0.0001694 0.47213 4.2654
19 1OG1 TAD 0.00009417 0.49036 4.42478
20 5EWK P34 0.0002375 0.50547 4.5
21 2BTO GTP 0.01131 0.40273 4.62963
22 4K30 NLG 0.01228 0.40566 5
23 5JH2 A2P 0.01434 0.40658 5.16129
24 5KJW 53C 0.01928 0.4081 5.88235
25 1TOX NAD 0.00001639 0.40001 6.16247
26 4FK7 P34 0.00003893 0.55418 6.55022
27 4YC0 5OF 0.000006877 0.49057 7.11297
28 4H03 NAD 0.002168 0.428 7.28291
29 3Q9O NAD 0.00000008875 0.57311 7.56302
30 2WN6 NDP 0.001444 0.41983 7.56302
31 2FKA BEF 0.0204 0.41634 7.75194
32 2OCI TYC 0.02403 0.4025 8.68347
33 5T96 79J 0.02052 0.40681 9.35672
34 4XSH NAI 0.0002678 0.42693 11.1732
35 1DTP APU 0.0006884 0.43103 11.5789
36 3ESS 18N 0.0000000004056 0.81807 11.7391
37 1XK9 P34 0.0000007947 0.53609 13.4884
38 3B82 NAD 0.0000001911 0.6154 14.0097
39 2A5F NAD 0.00005555 0.4788 16.5714
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